Synopsis

NvtLangevinIntegrator implements an NVT velocity-Verlet integrator using a stochastic Langevin thermostat.

This integrator requires that the Util::EnergyEnsemble object of the associated System must be set to "isothermal". The target temperature is the temperature returned by the function Util::EnergyEnsemble::temperature().

The integrator approximates the Langevin equations of motion, given for each particle by:

$m\frac{d{\bf v}}{dt} = -\frac{\partial U}{\partial {\bf r}} - m\gamma {\bf v} + {\bf f}^{\rm (r)} ,$

in which:

$\gamma$ is a velocity relaxation rate (inverse time) parameter
${\bf f}^{\rm (r)}$ is a random force

See also: McMd::NvtLangevinIntegrator; Util::EnergyEnsemble; algorithm

Parameters

The parameter file format is:

NvtLangevinIntegrator{ 
  dt                 double
  gamma              double 
}

with parameters

dt	time step
gamma	velocity relaxation rate $\gamma$ (inverse autocorrelation time)